iterations/neb0_image03_iter5.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.352958542484 0.550269095614 0.422148600617} C1 1 1
14 {} {0.333885646146 0.517242410171 0.533228859215} Si1 2 1
14 {} {0.408178791933 0.592410933748 0.417975675813} Si2 3 1
8 {} {0.337157963766 0.577537000385 0.60848039579} O1 4 1
8 {} {0.281010388317 0.495295559393 0.525268411061} O2 5 1
6 {} {0.365551904399 0.441294006309 0.568618030023} C2 6 1
6 {} {0.457254289652 0.534806564755 0.411705255505} C3 7 1
8 {} {0.409798182247 0.636788801879 0.513064491439} O3 8 1
8 {} {0.408508687941 0.643293714869 0.330185408508} O4 9 1
14 {} {0.228653949961 0.500863170003 0.555907406186} Si3 10 1
7 {} {0.209018004653 0.422164857612 0.587320902044} N1 11 1
14 {} {0.172973975653 0.417838725673 0.679123592165} Si4 12 1
14 {} {0.224604990485 0.352172687029 0.523358720328} Si5 13 1
7 {} {0.225834283349 0.364540172749 0.409769602809} N2 14 1
7 {} {0.125466454462 0.466160641027 0.671997404273} N3 15 1
1 {} {0.352501395878 0.509830283276 0.372126026702} H1 16 1
1 {} {0.328016865163 0.587425922376 0.400162166939} H2 17 1
1 {} {0.36093844831 0.609670936064 0.595424046371} H3 18 1
1 {} {0.362223693152 0.400296527701 0.520113653102} H4 19 1
1 {} {0.352872495595 0.423237244119 0.633113847319} H5 20 1
1 {} {0.401259367628 0.452270642792 0.576901834336} H6 21 1
1 {} {0.489040357852 0.562435334516 0.410931134171} H7 22 1
1 {} {0.455830013602 0.504197547726 0.350726845764} H8 23 1
1 {} {0.458216906878 0.50063980967 0.469121268887} H9 24 1
1 {} {0.435040269835 0.666112944417 0.523356456441} H10 25 1
1 {} {0.436853319995 0.652084069906 0.301412308069} H11 26 1
1 {} {0.222877583311 0.546535913861 0.633896069859} H12 27 1
1 {} {0.203140696604 0.527437553024 0.478180623335} H13 28 1
1 {} {0.160087212181 0.346112236013 0.687304331033} H14 29 1
1 {} {0.19601347037 0.442155601374 0.761068867125} H15 30 1
1 {} {0.270540508316 0.330464031787 0.548285609598} H16 31 1
1 {} {0.191482239758 0.298736953994 0.543662636809} H17 32 1
1 {} {0.252267673119 0.388524118018 0.381828189518} H18 33 1
1 {} {0.197359386729 0.375190753934 0.375766944126} H19 34 1
1 {} {0.125274876398 0.513741028439 0.695764561267} H20 35 1
1 {} {0.102797948671 0.460208025224 0.62222151828} H21 36 1
6 {} {0.589016555255 0.332401813114 0.309717710774} C4 37 1
14 {} {0.584224247663 0.365911857808 0.426709549351} Si6 38 1
14 {} {0.573061055702 0.243299330896 0.291766251511} Si7 39 1
8 {} {0.612873245784 0.31688991954 0.494716197752} O5 40 1
8 {} {0.606887445004 0.441031031993 0.431698356389} O6 41 1
6 {} {0.524987772566 0.374645456671 0.463308739857} C5 42 1
6 {} {0.512164004686 0.23270652185 0.268162406165} C6 43 1
8 {} {0.588324223814 0.204678893364 0.386067034207} O7 44 1
8 {} {0.6027673718 0.206306536463 0.211916426391} O8 45 1
14 {} {0.650629646261 0.485810320037 0.460421983777} Si8 46 1
7 {} {0.635065428397 0.566915502737 0.487165931656} N4 47 1
14 {} {0.641544865449 0.594570046363 0.597895733371} Si9 48 1
14 {} {0.61118694471 0.620580748448 0.408419829004} Si10 49 1
7 {} {0.622255733579 0.601482159039 0.298319675258} N5 50 1
7 {} {0.694333712315 0.614269999045 0.633918022029} N6 51 1
1 {} {0.569596787398 0.36416139488 0.263758877805} H22 52 1
1 {} {0.62434046867 0.337537729119 0.290118039444} H23 53 1
1 {} {0.611312442879 0.269754703805 0.477228478375} H24 54 1
1 {} {0.505882047603 0.407609705363 0.418774537943} H25 55 1
1 {} {0.523764439046 0.396138207111 0.530835438659} H26 56 1
1 {} {0.508196365073 0.325747338439 0.465700700767} H27 57 1
1 {} {0.502827935509 0.179594414332 0.263509080783} H28 58 1
1 {} {0.502926640258 0.256876585064 0.204792594256} H29 59 1
1 {} {0.491740283097 0.255620483841 0.320892428353} H30 60 1
1 {} {0.591009537338 0.156332069965 0.383820417644} H31 61 1
1 {} {0.589571337323 0.202300345289 0.153182026899} H32 62 1
1 {} {0.672620115777 0.457038008435 0.540997905361} H33 63 1
1 {} {0.682339299476 0.48542603757 0.383712078267} H34 64 1
1 {} {0.614074915812 0.656722968803 0.604515979778} H35 65 1
1 {} {0.625224556671 0.541548723873 0.659719236033} H36 66 1
1 {} {0.561501707268 0.61968221847 0.416097423582} H37 67 1
1 {} {0.62816789231 0.689359456125 0.426591689701} H38 68 1
1 {} {0.605940984961 0.562769859484 0.268799053224} H39 69 1
1 {} {0.653932995307 0.604850606598 0.274519177113} H40 70 1
1 {} {0.71573325875 0.577172613429 0.651927044099} H41 71 1
1 {} {0.711314916004 0.653396904684 0.606868552553} H42 72 1
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@Columns Bond
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